N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H51F2N11O5 — CID 170024688

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170024688) has the molecular formula C45H51F2N11O5 and a molecular weight of 863.97 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170024688
• Molecular Formula: C45H51F2N11O5
• Molecular Weight: 863.97 g/mol
• Exact Mass: 863.40
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCn1nc(C2CCC(=O)NC2=O)c2cccc(C#CCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@@H]9C[C@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21
• InChI: InChI=1S/C45H51F2N11O5/c1-2-56-41-28(5-3-7-33(41)39(52-56)34-12-13-38(59)51-44(34)60)6-4-20-62-31-14-17-54(18-15-31)23-27-8-10-29(11-9-27)58-25-36(40(53-58)42(46)47)49-45(61)35-22-48-57-19-16-37(50-43(35)57)55-24-32-21-30(55)26-63-32/h3,5,7,16,19,22,25,27,29-32,34,42H,2,8-15,17-18,20-21,23-24,26H2,1H3,(H,49,61)(H,51,59,60)/t27?,29?,30-,32-,34?/m0/s1
• InChIKey: CCINCVCUTLAXTF-SOYFRMCTSA-N
• XLogP: 5.25
• TPSA: 166.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.97
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170024688) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCn1nc(C2CCC(=O)NC2=O)c2cccc(C#CCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@@H]9C[C@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is CCINCVCUTLAXTF-SOYFRMCTSA-N. The full InChI is InChI=1S/C45H51F2N11O5/c1-2-56-41-28(5-3-7-33(41)39(52-56)34-12-13-38(59)51-44(34)60)6-4-20-62-31-14-17-54(18-15-31)23-27-8-10-29(11-9-27)58-25-36(40(53-58)42(46)47)49-45(61)35-22-48-57-19-16-37(50-43(35)57)55-24-32-21-30(55)26-63-32/h3,5,7,16,19,22,25,27,29-32,34,42H,2,8-15,17-18,20-21,23-24,26H2,1H3,(H,49,61)(H,51,59,60)/t27?,29?,30-,32-,34?/m0/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 863.97 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-ethylindazol-7-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170024688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).